(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C18H19N5O3 — CID 7460369

IUPAC(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESC[C@H]1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(N)=O)C[C@H](C)O1
InChIInChI=1S/C18H19N5O3/c1-11-9-22(10-12(2)26-11)17-14(7-13(8-19)16(20)24)18(25)23-6-4-3-5-15(23)21-17/h3-7,11-12H,9-10H2,1-2H3,(H2,20,24)/b13-7+/t11-,12-/m0/s1
InChIKeyJRNPIVZDDPZRMJ-LSHIQYPYSA-N
MW353.38 g/mol
LogP0.70
Rot. Bonds3

About (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 7460369) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID7460369
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESC[C@H]1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(N)=O)C[C@H](C)O1
InChIInChI=1S/C18H19N5O3/c1-11-9-22(10-12(2)26-11)17-14(7-13(8-19)16(20)24)18(25)23-6-4-3-5-15(23)21-17/h3-7,11-12H,9-10H2,1-2H3,(H2,20,24)/b13-7+/t11-,12-/m0/s1
InChIKeyJRNPIVZDDPZRMJ-LSHIQYPYSA-N
XLogP0.70
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3778670
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 4253755
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[1,2-a]pyridine-3-carbonitrile
CID 133463527
5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3333628
3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
CID 4661651
(Z)-3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyanoprop-2-enamide
CID 2010831
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805345
N-[(Z)-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]-3-nitrobenzamide
CID 92641097
(5E)-5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92955728
2-cyano-3-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-propan-2-yloxypropyl)prop-2-enamide
CID 4502795
(5E)-3-cyclohexyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805425

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 7460369) is (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is C[C@H]1CN(c2nc3ccccn3c(=O)c2/C=C(\C#N)C(N)=O)C[C@H](C)O1.
What is the InChIKey of (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is JRNPIVZDDPZRMJ-LSHIQYPYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11-9-22(10-12(2)26-11)17-14(7-13(8-19)16(20)24)18(25)23-6-4-3-5-15(23)21-17/h3-7,11-12H,9-10H2,1-2H3,(H2,20,24)/b13-7+/t11-,12-/m0/s1.
What are the key properties of (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
(E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 353.38 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 7460369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).